ChemSpider 2D Image | 2,2-Dimethylpropyl cyclohexanecarboxylate | C12H22O2

2,2-Dimethylpropyl cyclohexanecarboxylate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID485234

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2-Dimethylpropyl cyclohexanecarboxylate [ACD/IUPAC Name]
2,2-Dimethylpropyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 2,2-diméthylpropyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2,2-dimethylpropyl ester [ACD/Index Name]
541497-97-6 [RN]
Cyclohexanecarboxylicacid,2,2-dimethylpropylester
Neopentyl cyclohexanecarboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 226.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 93.1±6.0 °C
Index of Refraction: 1.456
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 447.91
ACD/KOC (pH 5.5): 2749.98
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 447.91
ACD/KOC (pH 7.4): 2749.98
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 210.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0519  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.458
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.682 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-004  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6434
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6953
   Biowin6 (MITI Non-Linear Model):   0.7662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.6 Pa (0.0495 mm Hg)
  Log Koa (Koawin est  ): 5.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-007 
       Octanol/air (Koa) model:  1.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-005 
       Mackay model           :  3.64E-005 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3151 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  582
      Log Koc:  2.765 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.785E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.802  years  
  Kb Half-Life at pH 7:      58.022  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.762 (BCF = 578)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.978  hours
    Half-Life from Model Lake :      150.6  hours   (6.274 days)

 Removal In Wastewater Treatment:
    Total removal:              61.46  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    52.66  percent
    Total to Air:                8.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            24.9         1000       
   Water     9.26            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  6.94            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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